2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1,3-oxazole

• ChemBase编号: 616514
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(nc(c(o1)C)Cn1ncc(c1)C)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nc(c(o1)C)Cn1ncc(c1)C
• InChI: InChI=1S/C18H21N3O2/c1-11-8-19-21(9-11)10-16-14(4)23-18(20-16)15-6-13(3)17(22-5)7-12(15)2/h6-9H,10H2,1-5H3
• InChIKey: LYOMSJFPNHFILC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1,3-oxazole
• IUPAC传统名: 2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,3-oxazole
• 别名: 2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7557528
• LogD (pH = 7.4): 3.7558653
• Log P: 3.7558668
• 摩尔折射率: 111.5993 cm^3
• 极化性: 34.316902 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.93
• LOG S: -4.83
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4